N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 752702
• 分子式: C16H14F2N4O3
• 平均质量: 348.3041664
• 单一同位素质量: 348.10339677
• SMILES: c1(nc(no1)CNC(=O)c1noc(c1)C(C)C)c1c(F)cccc1F
• Canonical SMILES: O=C(c1noc(c1)C(C)C)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H14F2N4O3/c1-8(2)12-6-11(21-24-12)15(23)19-7-13-20-16(25-22-13)14-9(17)4-3-5-10(14)18/h3-6,8H,7H2,1-2H3,(H,19,23)
• InChIKey: OFFGJBPJDPAEBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-(propan-2-yl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-isopropyl-1,2-oxazole-3-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.02156
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2293584
• LogD (pH = 7.4): 3.2293491
• Log P: 3.2293584
• 摩尔折射率: 95.5222 cm^3
• 极化性: 31.014353 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.8
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5